Structure info
Layer group pman
Layer group number 42
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.068
Heat of formation [eV/atom] -0.098
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.253
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.823 -0.000 0.000 Yes
2 -0.000 6.857 0.000 Yes
3 -0.000 0.000 20.096 No
Lengths [Å] 6.823 6.857 20.096
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 42
Layer group pman
Space group number (bulk in AA-stacking) 53
Space group (bulk in AA-stacking) Pmna
Point group mmm
Inversion symmetry Yes
Structure data
Formula Cu6I6
Stoichiometry AB
Number of atoms 12
Unit cell area [Å2] 46.787
Thickness [Å] 5.116

Cu6I6 (6CuI-3)
Heat of formation [eV/atom] -0.10
Energy above convex hull [eV/atom] 0.07
Monolayers from C2DB
Cu2I2 (2CuI-1) -0.17 eV/atom
Cu2I2 (2CuI-2) -0.16 eV/atom
Cu3I3 (3CuI-1) -0.15 eV/atom
Cu5I5 (5CuI-1) -0.14 eV/atom
Cu6I6 (6CuI-1) -0.14 eV/atom
Cu4I4 (4CuI-1) -0.13 eV/atom
CuI2 (1CuI2-1) -0.13 eV/atom
Cu2I3 (1Cu2I3-1) -0.12 eV/atom
Cu4I6 (2Cu2I3-1) -0.12 eV/atom
Cu3I6 (3CuI2-1) -0.11 eV/atom
Cu9I11 (1Cu9I11-1) -0.10 eV/atom
Cu6I6 (6CuI-2) -0.10 eV/atom
Cu3I3 (3CuI-2) -0.10 eV/atom
Cu6I6, (6CuI-3) -0.10 eV/atom
Cu3I3 (3CuI-3) -0.10 eV/atom
Cu3I3 (3CuI-4) -0.09 eV/atom
Cu2I4 (2CuI2-1) -0.09 eV/atom
Cu3I5 (1Cu3I5-1) -0.09 eV/atom
Cu4I4 (4CuI-2) -0.09 eV/atom
CuI (1CuI-1) -0.08 eV/atom
Cu4I8 (4CuI2-1) -0.08 eV/atom
Cu4I8 (4CuI2-2) -0.08 eV/atom
Cu3I4 (1Cu3I4-1) -0.07 eV/atom
Cu2I4 (2CuI2-2) -0.06 eV/atom
Cu4I6 (2Cu2I3-2) -0.05 eV/atom
CuI2 (1CuI2-2) -0.05 eV/atom
Cu2I5 (1Cu2I5-1) -0.03 eV/atom
Cu2I6 (2CuI3-1) 0.05 eV/atom
CuI2 (1CuI2-3) 0.09 eV/atom
Cu2I6 (2CuI3-2) 0.10 eV/atom
Bulk crystals from OQMD123
CuI -0.16 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom

AB/6CuI/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.30

Cij (N/m) xx yy xy
xx 9.73 5.12 -0.01
yy 4.68 12.80 -0.02
xy 0.00 0.00 10.14
Stiffness tensor eigenvalues
Eigenvalue 0 6.13 N/m
Eigenvalue 1 10.14 N/m
Eigenvalue 2 16.40 N/m

Key values [eV]
Band gap (PBE) 1.253
Direct band gap (PBE) 1.253
Valence band maximum wrt. vacuum (PBE) -4.927
Conduction band minimum wrt. vacuum (PBE) -3.674
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.28
1 I -0.28
2 I -0.28
3 I -0.28
4 I -0.34
5 I -0.34
6 Cu 0.31
7 Cu 0.31
8 Cu 0.31
9 Cu 0.31
10 Cu 0.28
11 Cu 0.28

Miscellaneous details
Unique ID 6CuI-3
Number of atoms 12
Number of species 2
Formula Cu6I6
Reduced formula CuI
Stoichiometry AB
Unit cell area [Å2] 46.787
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu6I6-2f5cb204696a
Old uid Cu6I6-231822de8dae
Space group (bulk in AA-stacking) Pmna
Space group number (bulk in AA-stacking) 53
Point group mmm
Inversion symmetry Yes
Layer group number 42
Layer group pman
2D Bravais type Rectangular (op)
Thickness [Å] 5.116
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.253
Direct band gap (PBE) [eV] 1.253
gap_dir_nosoc 1.324
Vacuum level [eV] 3.158
Fermi level wrt. vacuum (PBE) [eV] -4.301
Valence band maximum wrt. vacuum (PBE) [eV] -4.927
Conduction band minimum wrt. vacuum (PBE) [eV] -3.674
minhessianeig -0.305
Dynamically stable No
Energy [eV] -32.109
Magnetic No
Total magnetic moment [μB] 0.000
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.068
Heat of formation [eV/atom] -0.098